In this project, five new bisferrocenyl bisthiourea derivatives (G₂M, S₂M, G₃F, G₄F, and T₂M) were synthesized and comprehensively characterized. Optical and electrochemical properties were studied through UV–Visible spectroscopy and electrochemical methods, providing key insights into absorption maxima, molar absorptivity, band gaps, and redox behavior. Biological activities were evaluated in vitro, including antibacterial, antifungal, antioxidant, and antidiabetic assays, to establish comparative pharmacological potential among the compounds.

To complement experimental findings, theoretical studies were performed using density functional theory (DFT/B3LYP 6-31G d,p), alongside molecular docking simulations against α-amylase and α-glucosidase, revealing structure–activity relationships at the molecular level. The biological evaluation highlighted S₂M as the most effective antibacterial candidate, G₃F as the strongest antifungal and antidiabetic agent, and T₂M as the best antioxidant. Together, this study demonstrates how synthetic organometallic frameworks can be systematically explored for multifunctional biomedical applications.